GENERAL INFO

Title: 000252875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21Cl2NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1594.14017856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4395 1.0254 -0.3793 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3605 -136.3776 -116.2328 2.6951 1.9557 3.3146

JOB |

Energies

Energy Value Units
SCF Done: -1594.14018649 Eh
Zero-point correction 0.315852 Eh
Thermal correction to Energy 0.337034 Eh
Thermal correction to Enthalpy 0.337978 Eh
Thermal correction to Gibbs Free Energy 0.260548 Eh
Sum of electronic and zero-point Energies -1593.824335 Eh
Sum of electronic and thermal Energies -1593.803153 Eh
Sum of electronic and thermal Enthalpies -1593.802209 Eh
Sum of electronic and thermal Free Energies -1593.879638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 1.0232 -0.3811 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8690 -136.5956 -116.2556 2.1256 2.1735 3.5905

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